ethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole

C16H21FN4O3 — CID 158104892

IUPACethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
SMILESCCOC=O.Fc1cccc(-c2nc(CN3CCNCC3)no2)c1
InChIInChI=1S/C13H15FN4O.C3H6O2/c14-11-3-1-2-10(8-11)13-16-12(17-19-13)9-18-6-4-15-5-7-18;1-2-5-3-4/h1-3,8,15H,4-7,9H2;3H,2H2,1H3
InChIKeyFPSFJOMGHANZRY-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.46
Rot. Bonds5

About ethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole

ethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 158104892) has the molecular formula C16H21FN4O3 and a molecular weight of 336.37 g/mol. Its IUPAC name is ethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Nameethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID158104892
Molecular FormulaC16H21FN4O3
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC Nameethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
SMILESCCOC=O.Fc1cccc(-c2nc(CN3CCNCC3)no2)c1
InChIInChI=1S/C13H15FN4O.C3H6O2/c14-11-3-1-2-10(8-11)13-16-12(17-19-13)9-18-6-4-15-5-7-18;1-2-5-3-4/h1-3,8,15H,4-7,9H2;3H,2H2,1H3
InChIKeyFPSFJOMGHANZRY-UHFFFAOYSA-N
XLogP1.46
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl formate
CID 174476302
5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342700
5-naphthalen-2-yl-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 42879628
5-(4-methylphenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 43348682
5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692229
5-(3-chloro-4-methylphenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342148
3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 86661559
(3-fluorophenyl)-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 42879634
ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 159893934
5-(5-chloro-2-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342697
ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
5-(1-methylpyrazol-4-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342184

Frequently Asked Questions

What is the IUPAC name of ethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of ethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole (CID 158104892) is ethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for ethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for ethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole is CCOC=O.Fc1cccc(-c2nc(CN3CCNCC3)no2)c1.
What is the InChIKey of ethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is FPSFJOMGHANZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O.C3H6O2/c14-11-3-1-2-10(8-11)13-16-12(17-19-13)9-18-6-4-15-5-7-18;1-2-5-3-4/h1-3,8,15H,4-7,9H2;3H,2H2,1H3.
What are the key properties of ethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
ethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 336.37 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 158104892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).